CCL:G: NIR Spectra Simulation

 Sent to CCL by: "Jim Kress" [ccl_nospam(a)kressworks.com]
 Take a look at ORCA
 http://www.thch.uni-bonn.de/tc/orca/
 Jim
 > -----Original Message-----
 > From: owner-chemistry+ccl_nospam==kressworks.com,+,ccl.net
 > [mailto:owner-chemistry+ccl_nospam==kressworks.com,+,ccl.net] On Behalf
 > Of Benjamin Stein benjamin.w.stein]*[gmail.com
 > Sent: Tuesday, January 03, 2012 5:26 PM
 > To: Kress, Jim
 > Subject: CCL:G: NIR Spectra Simulation
 >
 >
 > Sent to CCL by: Benjamin Stein [benjamin.w.stein.,+,.gmail.com] Hi Arindam,
 >
 > For NIR electronic transitions, TDDFT can work pretty well (depending on
 the
 > system, of course). If that is what you're after let me know, I have a bit
 of
 > experience in dealing with TDDFT of NIR electronic transitions.
 >
 > What I'm guessing you're looking for are NIR vibrational
 > (overtone/combination) prediction, and unfortunately this is a tricker
 > problem (unless you're willing to use the harmonic approximation, which is
 > quite poor when dealing with overtones). Gaussian can do anharmonic
 > calculations, but they are very time consuming. Also GAMESS has some nice
 > functionality in this area as well (VSCF) but again, these are expensive
 > calculations.
 >
 > Take a look at some previous ccl discussions:
 > http://www.ccl.net/cgi-bin/ccl/message-new?2011+10+19+002
 > http://www.ccl.net/cgi-bin/ccl/message-new?2009+03+16+003
 > http://www.ccl.net/cgi-bin/ccl/message-new?2007+12+15+004
 >
 > Hopefully someone else could chime in on the overtone/combination
 > vibrational calculations?
 >
 > Good luck,
 > Ben
 >
 >
 > On Jan 3, 2012, at 12:05 PM, Arindam Ganguly arindamganguly%x%gmail.com
 > wrote:
 >
 > >
 > > Sent to CCL by: "Arindam  Ganguly" [arindamganguly ..
 gmail.com] Hi
 > > CCL Users, Wishing you all A Very Happy New Year. Could any one of you
 > > suggest a NIR Spectral Simulator? I know Gaussian 03W can perform
 > > IR/Raman simulations. Thank you.
 > >
 > > Sincerely,
 > > ArindamTo
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